CID 3001171

149485-75-6

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃S₂

SMILES

C1=CC=C(C(=C1)CCNC(=S)NC2=NC=CS2)Cl

InChI

InChI=1S/C12H12ClN3S2/c13-10-4-2-1-3-9(10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)

InChIKey

KRROCUPDKUFLSH-UHFFFAOYSA-N

Compound name

1-[2-(2-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 61
Patents: 297.0161 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	298.02338	162.3
[M+Na]+	320.00532	170.7
[M-H]-	296.00882	167.8
[M+NH4]+	315.04992	179.3
[M+K]+	335.97926	163.2
[M+H-H2O]+	280.01336	155.9
[M+HCOO]-	342.01430	172.7
[M+CH3COO]-	356.02995	173.4
[M+Na-2H]-	317.99077	162.9
[M]+	297.01555	164.7
[M]-	297.01665	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe